CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12134_p7 (9876)

Formula C₂₄H₃₀N₆O₃

MW 450.54

InChIKey PZFAZQUREQIODZ-MGDRGXANNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.213

PSA 100.06

MR 130.474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.01028

PM7_Total_Energy_ev -5339.48253

PM7_Electronic_Energy_ev -47264.65895

PM7_Dipole_Debye 13.73682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.469

PM7_LUMO_Energy_ev -6.804

PM7_COSMO_Area_square_ang 453.29

PM7_COSMO_Volue_cubic_ang 526.25

PM7_Electron_Affinity_ev 6.804

PM7_Ionization_Energy_ev 13.469

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -10.1365

PM7_Electronigativity_ev 10.1365

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 15.41614887471868

OPENEYE_Name 3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethyl-[1-[[(3~{S})-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-1-ium-4-yl]ammonium

SMILES c1c2c(cnc1C[NH2+]C3CC[NH+](CC3)CC4Cn5c6n4c(=O)cnc6ccc5=O)OCCC2

Canonical_SMILES O=c1cnc2c3n1[C@H](C[N@@H+]1CC[C@H](CC1)[NH2+]Cc1ncc4c(c1)CCCO4)Cn3c(=O)cc2

InChI 1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/p+2/fC24H30N6O3/h25,28H/q+2

InChI_3D 1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/p+2/t19-/m1/s1

AuxInfo 1/1/N:14,13,6,7,15,16,17,18,20,1,23,2,8,24,19,3,21,5,22,9,4,11,12,10,30,25,26,29,27,28,31,32,33/E:(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s6;d9;s7;s8;s3;s13;;;s15;s16;;s14;s15s16;s19;s5;s22;s2d5;d8s9;s10s11s19;s10s12s22;s17s18s24;s21s23;d11;d12;s4s20;s1;s2;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s30;s29;s30;/rC:-.3559,11.0489,0;-2.0842,12.0774,0;-.3391,12.0504,0;-1.2039,12.5635,0;-1.2274,10.5576,0;-.8766,-.4979,0;;-3.4805,.0074,0;-1.7434,.0074,0;-1.7412,1.0126,0;.0043,1.0088,0;-3.4805,1.0163,0;.5328,12.54,0;.5475,13.5448,0;-.9368,5.8655,0;-2.2538,6.9949,0;-1.5912,5.1024,0;-2.9082,6.2319,0;-.8543,2.5135,0;-.3173,14.058,0;-1.2714,6.8078,0;-2.6044,2.5319,0;-1.2392,9.5577,0;-2.5956,3.5319,0;-2.0916,11.0718,0;-2.6098,-.4919,0;-.8673,1.5054,0;-2.6098,1.5258,0;-2.5802,5.2818,0;-1.2509,8.5577,0;.87,1.5094,0;-4.348,1.5138,0;-1.1968,13.5663,0;.0737,10.7931,0;-2.5139,12.3331,0;-.8794,-.9979,0;.4316,-.2524,0;-3.9131,-.2432,0;1.0264,12.6201,0;.6978,12.068,0;.7246,14.0125,0;1.0387,13.4513,0;-.5016,6.1116,0;-.6192,5.4793,0;-2.6839,7.25,0;-2.0768,7.4626,0;-1.1604,4.8486,0;-1.7654,4.6338,0;-3.3448,5.9883,0;-3.2247,6.619,0;-.8486,3.0135,0;-.3543,2.5074,0;-.6336,14.4452,0;.0089,14.4369,0;-.7782,6.8898,0;-3.1044,2.5354,0;-.7392,9.5518,0;-1.7391,9.5635,0;-3.0956,3.5363,0;-2.0956,3.5275,0;-1.7509,8.5636,0;-3.0737,5.2012,0;-.7509,8.5519,0;

Duplicates DB12134_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.sdf

Formula	C₂₄H₃₀N₆O₃
MW	450.54
InChIKey	PZFAZQUREQIODZ-MGDRGXANNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.213
PSA	100.06
MR	130.474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.01028
PM7_Total_Energy_ev	-5339.48253
PM7_Electronic_Energy_ev	-47264.65895
PM7_Dipole_Debye	13.73682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.469
PM7_LUMO_Energy_ev	-6.804
PM7_COSMO_Area_square_ang	453.29
PM7_COSMO_Volue_cubic_ang	526.25
PM7_Electron_Affinity_ev	6.804
PM7_Ionization_Energy_ev	13.469
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-10.1365
PM7_Electronigativity_ev	10.1365
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	15.41614887471868
OPENEYE_Name	3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethyl-[1-[[(3~{S})-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-1-ium-4-yl]ammonium
SMILES	c1c2c(cnc1C[NH2+]C3CC[NH+](CC3)CC4Cn5c6n4c(=O)cnc6ccc5=O)OCCC2
Canonical_SMILES	O=c1cnc2c3n1[C@H](C[N@@H+]1CC[C@H](CC1)[NH2+]Cc1ncc4c(c1)CCCO4)Cn3c(=O)cc2
InChI	1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/p+2/fC24H30N6O3/h25,28H/q+2
InChI_3D	1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/p+2/t19-/m1/s1
AuxInfo	1/1/N:14,13,6,7,15,16,17,18,20,1,23,2,8,24,19,3,21,5,22,9,4,11,12,10,30,25,26,29,27,28,31,32,33/E:(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s6;d9;s7;s8;s3;s13;;;s15;s16;;s14;s15s16;s19;s5;s22;s2d5;d8s9;s10s11s19;s10s12s22;s17s18s24;s21s23;d11;d12;s4s20;s1;s2;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s30;s29;s30;/rC:-.3559,11.0489,0;-2.0842,12.0774,0;-.3391,12.0504,0;-1.2039,12.5635,0;-1.2274,10.5576,0;-.8766,-.4979,0;;-3.4805,.0074,0;-1.7434,.0074,0;-1.7412,1.0126,0;.0043,1.0088,0;-3.4805,1.0163,0;.5328,12.54,0;.5475,13.5448,0;-.9368,5.8655,0;-2.2538,6.9949,0;-1.5912,5.1024,0;-2.9082,6.2319,0;-.8543,2.5135,0;-.3173,14.058,0;-1.2714,6.8078,0;-2.6044,2.5319,0;-1.2392,9.5577,0;-2.5956,3.5319,0;-2.0916,11.0718,0;-2.6098,-.4919,0;-.8673,1.5054,0;-2.6098,1.5258,0;-2.5802,5.2818,0;-1.2509,8.5577,0;.87,1.5094,0;-4.348,1.5138,0;-1.1968,13.5663,0;.0737,10.7931,0;-2.5139,12.3331,0;-.8794,-.9979,0;.4316,-.2524,0;-3.9131,-.2432,0;1.0264,12.6201,0;.6978,12.068,0;.7246,14.0125,0;1.0387,13.4513,0;-.5016,6.1116,0;-.6192,5.4793,0;-2.6839,7.25,0;-2.0768,7.4626,0;-1.1604,4.8486,0;-1.7654,4.6338,0;-3.3448,5.9883,0;-3.2247,6.619,0;-.8486,3.0135,0;-.3543,2.5074,0;-.6336,14.4452,0;.0089,14.4369,0;-.7782,6.8898,0;-3.1044,2.5354,0;-.7392,9.5518,0;-1.7391,9.5635,0;-3.0956,3.5363,0;-2.0956,3.5275,0;-1.7509,8.5636,0;-3.0737,5.2012,0;-.7509,8.5519,0;
Duplicates	DB12134_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p7.sdf